1,2-dimethyl-3-(3-methylsulfinylpropyl)imidazol-1-ium;trifluoromethanesulfonate

C10H17F3N2O4S2 — CID 11617239

IUPAC1,2-dimethyl-3-(3-methylsulfinylpropyl)imidazol-1-ium;trifluoromethanesulfonate
SMILESCc1n(CCCS(C)=O)cc[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H17N2OS.CHF3O3S/c1-9-10(2)6-7-11(9)5-4-8-13(3)12;2-1(3,4)8(5,6)7/h6-7H,4-5,8H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyVBWIJPZOBBRRGH-UHFFFAOYSA-M
MW350.38 g/mol
LogP0.44
Rot. Bonds4

About 1,2-dimethyl-3-(3-methylsulfinylpropyl)imidazol-1-ium;trifluoromethanesulfonate

1,2-dimethyl-3-(3-methylsulfinylpropyl)imidazol-1-ium;trifluoromethanesulfonate (PubChem CID 11617239) has the molecular formula C10H17F3N2O4S2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 1,2-dimethyl-3-(3-methylsulfinylpropyl)imidazol-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1,2-dimethyl-3-(3-methylsulfinylpropyl)imidazol-1-ium;trifluoromethanesulfonate
PubChem CID11617239
Molecular FormulaC10H17F3N2O4S2
Molecular Weight350.38 g/mol
Exact Mass350.06
IUPAC Name1,2-dimethyl-3-(3-methylsulfinylpropyl)imidazol-1-ium;trifluoromethanesulfonate
SMILESCc1n(CCCS(C)=O)cc[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H17N2OS.CHF3O3S/c1-9-10(2)6-7-11(9)5-4-8-13(3)12;2-1(3,4)8(5,6)7/h6-7H,4-5,8H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyVBWIJPZOBBRRGH-UHFFFAOYSA-M
XLogP0.44
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-(3-methylsulfinylpropyl)imidazol-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1,2-dimethyl-3-(3-methylsulfinylpropyl)imidazol-1-ium;trifluoromethanesulfonate (CID 11617239) is 1,2-dimethyl-3-(3-methylsulfinylpropyl)imidazol-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1,2-dimethyl-3-(3-methylsulfinylpropyl)imidazol-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1,2-dimethyl-3-(3-methylsulfinylpropyl)imidazol-1-ium;trifluoromethanesulfonate is Cc1n(CCCS(C)=O)cc[n+]1C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1,2-dimethyl-3-(3-methylsulfinylpropyl)imidazol-1-ium;trifluoromethanesulfonate?
The InChIKey is VBWIJPZOBBRRGH-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17N2OS.CHF3O3S/c1-9-10(2)6-7-11(9)5-4-8-13(3)12;2-1(3,4)8(5,6)7/h6-7H,4-5,8H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1,2-dimethyl-3-(3-methylsulfinylpropyl)imidazol-1-ium;trifluoromethanesulfonate?
1,2-dimethyl-3-(3-methylsulfinylpropyl)imidazol-1-ium;trifluoromethanesulfonate has a molecular weight of 350.38 g/mol, XLogP of 0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-(3-methylsulfinylpropyl)imidazol-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 11617239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).